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Benzoylpiperidine
CAS: 776-75-0 | C12H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
776-75-0
Molecular Formula:
C12H15NO
Molecular Mass:
189.26 g/mol
Names and Synonyms:
Benzoylpiperidine
Methanone, phenyl-1-piperidinyl-
Piperidine, 1-benzoyl-
Phenyl-1-piperidinylmethanone
R 162
N-Benzoylpiperidine
Protectine I
α-Repellin
Benzoic acid, piperidide
P 162
Benzoylpiperidine
1-Benzoylpiperidine
Benzoic acid N-piperidide
NSC 1992
NSC 26344
Phenyl(piperidin-1-yl)methanone
Identifiers:
SMILES:
O=C(c1ccccc1)N1CCCCC1
InChI:
InChI=1S/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2
Key Properties
Boiling Point
320.5 °C
CAS Common Chemistry
Melting Point
49 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.26 g/mol | CAS Common Chemistry |
| 189.25799999999992 g/mol | RDKit | |
| 189.1153641 g/mol | RDKit | |
| Boiling Point | 320.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)N2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YXTROGRGRSPWKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49 °C | CAS Common Chemistry |
| Name | Benzoylpiperidine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 2.3127000000000004 | RDKit |
| Molar Refractivity | 56.19650000000003 | RDKit |
